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Showing metabocard for 4-Methylbiphenyl (HMDB0032610)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:46 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032610
Secondary Accession Numbers
  • HMDB32610
Metabolite Identification
Common Name4-Methylbiphenyl
Description4-Methylbiphenyl belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-Methylbiphenyl is an anise, fennel, and floral tasting compound. 4-Methylbiphenyl has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 4-methylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methylbiphenyl.
Structure
Data?1563862282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032610 (4-Methylbiphenyl)


  Mrv0541 05061306352D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032610 (4-Methylbiphenyl)

HMDB0032610
     RDKit          3D
4-Methylbiphenyl
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.3815   -0.2877    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.2097    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.9010    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.8196    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.0470   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0525   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9875    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.8353    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.3414   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.3858   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.2249   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    0.6490   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.5663   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.7366   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.6559    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -0.9671   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.5059    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.3799    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.8985    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -1.6497    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.4488   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    2.2937   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    2.0609   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.2613   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.1236   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0032610 (4-Methylbiphenyl)


  Mrv0541 05061306352D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032610

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3

> <INCHI_KEY>
ZZLCFHIKESPLTH-UHFFFAOYSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.22208188109825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenylbenzene

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.1338925673333335

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.235400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032610 (4-Methylbiphenyl)

HMDB0032610
     RDKit          3D
4-Methylbiphenyl
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.3815   -0.2877    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.2097    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.9010    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.8196    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.0470   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0525   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9875    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.8353    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.3414   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.3858   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.2249   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    0.6490   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.5663   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.7366   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.6559    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -0.9671   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.5059    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.3799    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.8985    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -1.6497    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.4488   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    2.2937   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    2.0609   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.2613   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.1236   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0032610 (4-Methylbiphenyl)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    7   13                                                       
CONECT   10    8   13                                                       
CONECT   11    1    7    8                                                  
CONECT   12    5    6   13                                                  
CONECT   13    9   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032610 (4-Methylbiphenyl)

COMPND    HMDB0032610
HETATM    1  C1  UNL     1       4.381  -0.288   0.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.883  -0.210   0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.081  -0.901   0.941  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.706  -0.820   0.878  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.075  -0.047  -0.067  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.392   0.052  -0.155  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.230  -0.988   0.179  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.615  -0.835   0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.186   0.341  -0.359  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.348   1.386  -0.694  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.973   1.225  -0.587  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.882   0.649  -0.957  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.241   0.566  -0.892  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.759   0.737  -0.076  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.652  -0.656   1.109  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.763  -0.967  -0.679  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.556  -1.506   1.681  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.103  -1.380   1.594  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.792  -1.898   0.514  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.296  -1.650   0.334  1.00  0.00           H  
HETATM   21  H8  UNL     1      -5.271   0.449  -0.438  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.811   2.294  -1.029  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.346   2.061  -0.857  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.353   1.261  -1.704  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.825   1.124  -1.603  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0032610 (4-Methylbiphenyl)

CC1=CC=C(C=C1)C1=CC=CC=C1
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INCHI for HMDB0032610 (4-Methylbiphenyl)

InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Methylphenyl)benzeneHMDB
1-Methyl-4-phenylbenzeneHMDB
4-Methyl-1,1'-biphenylHMDB
4-Methyl-biphenylHMDB
4-MethyldiphenylHMDB
4-PhenyltolueneHMDB
FEMA 3186HMDB
P-MethylbiphenylHMDB
P-MethyldiphenylHMDB
P-MethylphenylbenzeneHMDB
P-PhenyltolueneHMDB
Chemical FormulaC13H12
Average Molecular Weight168.2344
Monoisotopic Molecular Weight168.093900384
IUPAC Name1-methyl-4-phenylbenzene
Traditional Name4-methyl-1,1'-biphenyl
CAS Registry Number644-08-6
SMILES
CC1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
InChI KeyZZLCFHIKESPLTH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point49 - 50 °CNot Available
Boiling Point267.00 to 268.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.004 mg/mL at 25 °CNot Available
LogP4.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0035 g/LALOGPS
logP4.42ALOGPS
logP4.13ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.24 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.69931661259
DarkChem[M-H]-137.87231661259
DeepCCS[M+H]+139.15430932474
DeepCCS[M-H]-136.62730932474
DeepCCS[M-2H]-172.25230932474
DeepCCS[M+Na]+147.32330932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-136.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.53 minutes32390414
Predicted by Siyang on May 30, 202218.442 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2517.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid701.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid289.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid479.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid723.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid791.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)541.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1734.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid652.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1428.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid580.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid502.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate628.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA367.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C12118.6Standard polar33892256
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C11470.8Standard non polar33892256
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C11513.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-bb330354957c2d59e70f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Positive-QTOFsplash10-014i-0900000000-1b915c6a9a2c518615ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Positive-QTOFsplash10-014i-0900000000-0daa072834e01898ed762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Positive-QTOFsplash10-0uxu-4900000000-76353ae2af18ea48357f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Negative-QTOFsplash10-014i-0900000000-861384decffa540c9bc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Negative-QTOFsplash10-014i-0900000000-7433e6cce14930a788ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Negative-QTOFsplash10-014i-1900000000-75ff19511d57f1bd21032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Positive-QTOFsplash10-014i-0900000000-b05061f3599306a892ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Positive-QTOFsplash10-014i-0900000000-63900ad0c85540bbc1872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Positive-QTOFsplash10-014l-2900000000-5dd300a691c7ba22e0852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Negative-QTOFsplash10-014i-1900000000-6ba33ad68ecbd30ab7582021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010551
KNApSAcK IDNot Available
Chemspider ID12047
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .